Allyl nicotinate

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  • Identifiers

    CAS number
    25635-12-5

    Molecular formula
    C9H9NO2

    SMILES
    C=CCOC(=O)C1=CN=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 81.66%
    Herbal 47.82%
    Sweet 42.06%
    Floral 41.84%
    Cherry 36.81%
    Spicy 34.09%
    Green 30.98%
    Berry 28.66%
    Woody 27.47%
    Caramellic 27.46%

     

    Flavor
    Fruity 47.06%
    Grape 25.68%
    Strawberry 24.72%
    Caramel 24.23%
    Balsam 24.17%
    Sweet 22.64%
    Herbal 21.96%
    Orange flower 21.42%
    Musty 21.26%
    Odorless 21.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.06 (weak acid)

    Molecular weight
    163.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point

    • 116.76 ˚C est.

  • Synonyms

    • Allyl nicotinate
    • 25635-12-5
    • Nicotinic acid, allyl ester
    • prop-2-en-1-yl pyridine-3-carboxylate
    • 3-Pyridinecarboxylic acid, 2-propenyl ester
    • prop-2-enyl pyridine-3-carboxylate
    • Allyl-nicotinat
    • EINECS 247-141-6
    • ALLYLNICOTINATE
    • WBD8BBF8JK
    • SCHEMBL503334
    • DTXSID20180313
    • Nicotinic acid, prop-2-enyl ester
    • 2-Propen-1-yl 3-pyridinecarboxylate
    • Pyridine-3-carboxylic acid, allyl ester
    • DB-026464
    • NS00027930
    • 3-Pyridinecarboxylic acid, 2-propen-1-yl ester
    • 25635-12-5

  • Applications

    Allyl nicotinate (CAS 25635-12-5) is a nicotinic acid ester with an allyl group; it may serve as an intermediate in organic synthesis for preparing nicotinate derivatives used in pharmaceuticals and industrial chemicals; in cosmetics and personal care, it may function as a fragrance ingredient or perfume precursor; in coatings and inks, it may be used as a reactive monomer or crosslinking component for UV-curable systems; in polymer and plastics contexts, it may act as a building block for nicotinate-containing polymers; and it may be evaluated for additional research and development applications in industry, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 155.12
    methanol 222.32
    isopropanol 89.03
    water 0.57
    ethyl acetate 134.06
    n-propanol 111.28
    acetone 169.46
    n-butanol 115.29
    acetonitrile 138.0
    DMF 481.99
    toluene 137.97
    isobutanol 91.83
    1,4-dioxane 179.5
    methyl acetate 147.63
    THF 241.42
    2-butanone 179.18
    n-pentanol 108.06
    sec-butanol 101.34
    n-hexane 4.99
    ethylene glycol 51.63
    NMP 332.76
    cyclohexane 10.61
    DMSO 364.12
    n-butyl acetate 126.95
    n-octanol 41.85
    chloroform 298.53
    n-propyl acetate 112.18
    acetic acid 216.29
    dichloromethane 388.4
    cyclohexanone 221.07
    propylene glycol 52.74
    isopropyl acetate 70.09
    DMAc 476.75
    2-ethoxyethanol 178.28
    isopentanol 114.33
    n-heptane 5.51
    ethyl formate 137.63
    1,2-dichloroethane 240.39
    n-hexanol 91.46
    2-methoxyethanol 248.57
    isobutyl acetate 67.74
    tetrachloromethane 21.93
    n-pentyl acetate 60.31
    transcutol 537.85
    n-heptanol 43.55
    ethylbenzene 72.77
    MIBK 83.13
    2-propoxyethanol 151.29
    tert-butanol 117.91
    MTBE 87.72
    2-butoxyethanol 98.57
    propionic acid 119.08
    o-xylene 91.23
    formic acid 108.2
    diethyl ether 85.0
    m-xylene 83.89
    p-xylene 88.52
    chlorobenzene 157.21
    dimethyl carbonate 76.88
    n-octane 2.49
    formamide 169.55
    cyclopentanone 226.42
    2-pentanone 122.54
    anisole 147.12
    cyclopentyl methyl ether 112.27
    gamma-butyrolactone 260.02
    1-methoxy-2-propanol 167.36
    pyridine 314.77
    3-pentanone 98.24
    furfural 348.73
    n-dodecane 3.3
    diethylene glycol 138.93
    diisopropyl ether 23.89
    tert-amyl alcohol 126.03
    acetylacetone 124.51
    n-hexadecane 3.79
    acetophenone 153.04
    methyl propionate 131.61
    isopentyl acetate 109.04
    trichloroethylene 504.65
    n-nonanol 37.95
    cyclohexanol 109.92
    benzyl alcohol 146.29
    2-ethylhexanol 63.53
    isooctanol 37.07
    dipropyl ether 51.96
    1,2-dichlorobenzene 127.06
    ethyl lactate 66.42
    propylene carbonate 173.78
    n-methylformamide 210.63
    2-pentanol 70.83
    n-pentane 5.35
    1-propoxy-2-propanol 101.42
    1-methoxy-2-propyl acetate 106.16
    2-(2-methoxypropoxy) propanol 114.63
    mesitylene 43.11
    ε-caprolactone 186.02
    p-cymene 38.13
    epichlorohydrin 351.66
    1,1,1-trichloroethane 129.42
    2-aminoethanol 90.24
    morpholine-4-carbaldehyde 277.63
    sulfolane 296.39
    2,2,4-trimethylpentane 6.84
    2-methyltetrahydrofuran 174.33
    n-hexyl acetate 85.38
    isooctane 4.56
    2-(2-butoxyethoxy)ethanol 153.37
    sec-butyl acetate 70.59
    tert-butyl acetate 75.8
    decalin 10.4
    glycerin 89.61
    diglyme 286.35
    acrylic acid 127.94
    isopropyl myristate 34.05
    n-butyric acid 148.25
    acetyl acetate 91.93
    di(2-ethylhexyl) phthalate 49.02
    ethyl propionate 94.35
    nitromethane 290.95
    1,2-diethoxyethane 123.44
    benzonitrile 182.2
    trioctyl phosphate 31.92
    1-bromopropane 117.89
    gamma-valerolactone 275.78
    n-decanol 30.35
    triethyl phosphate 47.36
    4-methyl-2-pentanol 48.22
    propionitrile 142.19
    vinylene carbonate 185.27
    1,1,2-trichlorotrifluoroethane 228.65
    DMS 85.64
    cumene 45.54
    2-octanol 26.62
    2-hexanone 113.28
    octyl acetate 45.58
    limonene 51.86
    1,2-dimethoxyethane 269.51
    ethyl orthosilicate 43.31
    tributyl phosphate 41.36
    diacetone alcohol 116.6
    N,N-dimethylaniline 97.79
    acrylonitrile 207.04
    aniline 178.12
    1,3-propanediol 118.57
    bromobenzene 154.48
    dibromomethane 231.3
    1,1,2,2-tetrachloroethane 344.62
    2-methyl-cyclohexyl acetate 72.99
    tetrabutyl urea 61.66
    diisobutyl methanol 35.47
    2-phenylethanol 110.13
    styrene 104.23
    dioctyl adipate 61.7
    dimethyl sulfate 129.33
    ethyl butyrate 97.13
    methyl lactate 87.55
    butyl lactate 64.19
    diethyl carbonate 73.19
    propanediol butyl ether 98.71
    triethyl orthoformate 63.67
    p-tert-butyltoluene 32.29
    methyl 4-tert-butylbenzoate 91.89
    morpholine 226.46
    tert-butylamine 71.52
    n-dodecanol 24.65
    dimethoxymethane 193.2
    ethylene carbonate 127.08
    cyrene 114.09
    2-ethoxyethyl acetate 93.39
    2-ethylhexyl acetate 82.22
    1,2,4-trichlorobenzene 159.24
    4-methylpyridine 292.1
    dibutyl ether 49.14
    2,6-dimethyl-4-heptanol 35.47
    DEF 194.97
    dimethyl isosorbide 159.03
    tetrachloroethylene 183.7
    eugenol 106.37
    triacetin 86.1
    span 80 82.01
    1,4-butanediol 62.0
    1,1-dichloroethane 181.02
    2-methyl-1-pentanol 113.12
    methyl formate 168.77
    2-methyl-1-butanol 109.3
    n-decane 4.4
    butyronitrile 154.49
    3,7-dimethyl-1-octanol 50.43
    1-chlorooctane 25.65
    1-chlorotetradecane 12.4
    n-nonane 3.73
    undecane 3.72
    tert-butylcyclohexane 9.19
    cyclooctane 3.8
    cyclopentanol 91.5
    tetrahydropyran 158.14
    tert-amyl methyl ether 83.84
    2,5,8-trioxanonane 200.13
    1-hexene 37.09
    2-isopropoxyethanol 114.53
    2,2,2-trifluoroethanol 66.35
    methyl butyrate 134.75

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction